(3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one

C25H32N2O5 — CID 102471738

IUPAC(3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one
SMILESCOc1ccc(OC)c(C[C@H]2C(=O)N3[C@@H](Cc4c(OC)ccc(OC)c4[C@H]3C)CN2C)c1
InChIInChI=1S/C25H32N2O5/c1-15-24-19(22(31-5)9-10-23(24)32-6)13-17-14-26(2)20(25(28)27(15)17)12-16-11-18(29-3)7-8-21(16)30-4/h7-11,15,17,20H,12-14H2,1-6H3/t15-,17+,20+/m1/s1
InChIKeyKZNIDDUPKRTFPJ-SYNHAJSKSA-N
MW440.54 g/mol
LogP3.09
Rot. Bonds6

About (3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one

(3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one (PubChem CID 102471738) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one.

Molecular Properties

Compound Name(3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one
PubChem CID102471738
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one
SMILESCOc1ccc(OC)c(C[C@H]2C(=O)N3[C@@H](Cc4c(OC)ccc(OC)c4[C@H]3C)CN2C)c1
InChIInChI=1S/C25H32N2O5/c1-15-24-19(22(31-5)9-10-23(24)32-6)13-17-14-26(2)20(25(28)27(15)17)12-16-11-18(29-3)7-8-21(16)30-4/h7-11,15,17,20H,12-14H2,1-6H3/t15-,17+,20+/m1/s1
InChIKeyKZNIDDUPKRTFPJ-SYNHAJSKSA-N
XLogP3.09
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one with MolForge

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Related Compounds

(3R)-3-[(2,5-dimethoxyphenyl)methyl]-1-ethyl-3H-indol-2-one
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CID 168684467
4-[(2,5-dimethoxyphenyl)methyl]-1-hydroxy-2,2,6,6-tetramethylpiperidine
CID 170441726
2-(2,5-dimethoxyphenyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
CID 78879562
1-[(2,5-dimethoxyphenyl)methyl]azetidin-3-ol
CID 63282227
3-[(2,5-dimethoxyphenyl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9401459
S-[[1-[(2,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666820
(5R,6S)-3-[(2,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8572012
(5S,6S)-3-[(2,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8572009
1-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpiperazine
CID 170862265
1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
CID 10281037
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-dimethoxyphenyl)ethanone;hydrochloride
CID 119636908

Frequently Asked Questions

What is the IUPAC name of (3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one?
The IUPAC name of (3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one (CID 102471738) is (3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one.
What is the SMILES notation for (3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one?
The canonical SMILES for (3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one is COc1ccc(OC)c(C[C@H]2C(=O)N3[C@@H](Cc4c(OC)ccc(OC)c4[C@H]3C)CN2C)c1.
What is the InChIKey of (3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one?
The InChIKey is KZNIDDUPKRTFPJ-SYNHAJSKSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-15-24-19(22(31-5)9-10-23(24)32-6)13-17-14-26(2)20(25(28)27(15)17)12-16-11-18(29-3)7-8-21(16)30-4/h7-11,15,17,20H,12-14H2,1-6H3/t15-,17+,20+/m1/s1.
What are the key properties of (3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one?
(3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one has a molecular weight of 440.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-2,6-dimethyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-4-one is sourced from PubChem (CID 102471738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).